(3-amino-4-fluorophenyl)boronic acid;5-bromo-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid

C46H38BBrF3N9O6 — CID 161075925

About (3-amino-4-fluorophenyl)boronic acid;5-bromo-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid

(3-amino-4-fluorophenyl)boronic acid;5-bromo-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid (PubChem CID 161075925) has the molecular formula C46H38BBrF3N9O6 and a molecular weight of 960.58 g/mol. Its IUPAC name is (3-amino-4-fluorophenyl)boronic acid;5-bromo-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid.

Molecular Properties

• Compound Name: (3-amino-4-fluorophenyl)boronic acid;5-bromo-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid
• PubChem CID: 161075925
• Molecular Formula: C46H38BBrF3N9O6
• Molecular Weight: 960.58 g/mol
• Exact Mass: 959.22
• IUPAC Name: (3-amino-4-fluorophenyl)boronic acid;5-bromo-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid
• SMILES: Brc1cnc2[nH]ccc2c1.C=CC(=O)C(=O)O.C=CC(=O)Nc1cc(-c2cnc3[nH]ccc3c2)ccc1F.Nc1cc(-c2cnc3[nH]ccc3c2)ccc1F.Nc1cc(B(O)O)ccc1F
• InChI: InChI=1S/C16H12FN3O.C13H10FN3.C7H5BrN2.C6H7BFNO2.C4H4O3/c1-2-15(21)20-14-8-10(3-4-13(14)17)12-7-11-5-6-18-16(11)19-9-12;14-11-2-1-8(6-12(11)15)10-5-9-3-4-16-13(9)17-7-10;8-6-3-5-1-2-9-7(5)10-4-6;8-5-2-1-4(7(10)11)3-6(5)9;1-2-3(5)4(6)7/h2-9H,1H2,(H,18,19)(H,20,21);1-7H,15H2,(H,16,17);1-4H,(H,9,10);1-3,10-11H,9H2;2H,1H2,(H,6,7)
• InChIKey: UFGSASZILBYWII-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 262.01 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.58
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-fluorophenyl)boronic acid;5-bromo-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid?

The IUPAC name of (3-amino-4-fluorophenyl)boronic acid;5-bromo-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid (CID 161075925) is (3-amino-4-fluorophenyl)boronic acid;5-bromo-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid.

What is the SMILES notation for (3-amino-4-fluorophenyl)boronic acid;5-bromo-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid?

The canonical SMILES for (3-amino-4-fluorophenyl)boronic acid;5-bromo-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid is Brc1cnc2[nH]ccc2c1.C=CC(=O)C(=O)O.C=CC(=O)Nc1cc(-c2cnc3[nH]ccc3c2)ccc1F.Nc1cc(-c2cnc3[nH]ccc3c2)ccc1F.Nc1cc(B(O)O)ccc1F.

What is the InChIKey of (3-amino-4-fluorophenyl)boronic acid;5-bromo-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid?

The InChIKey is UFGSASZILBYWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O.C13H10FN3.C7H5BrN2.C6H7BFNO2.C4H4O3/c1-2-15(21)20-14-8-10(3-4-13(14)17)12-7-11-5-6-18-16(11)19-9-12;14-11-2-1-8(6-12(11)15)10-5-9-3-4-16-13(9)17-7-10;8-6-3-5-1-2-9-7(5)10-4-6;8-5-2-1-4(7(10)11)3-6(5)9;1-2-3(5)4(6)7/h2-9H,1H2,(H,18,19)(H,20,21);1-7H,15H2,(H,16,17);1-4H,(H,9,10);1-3,10-11H,9H2;2H,1H2,(H,6,7).

What are the key properties of (3-amino-4-fluorophenyl)boronic acid;5-bromo-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid?

(3-amino-4-fluorophenyl)boronic acid;5-bromo-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid has a molecular weight of 960.58 g/mol, XLogP of 7.68, 7 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-4-fluorophenyl)boronic acid;5-bromo-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid is sourced from PubChem (CID 161075925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).